CID 85150664
| Internal ID | 38d777ad-8962-4256-8c56-e77c8c0cc15f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | |
| SMILES (Canonical) | CC1CC2(CC(C3(O2)CCC4(C3(CCC5=C4CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O |
| SMILES (Isomeric) | CC1CC2(CC(C3(O2)CCC4(C3(CCC5=C4CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O |
| InChI | InChI=1S/C53H84O23/c1-22-16-52(75-43(22)66)17-23(2)53(76-52)15-14-50(6)26-8-9-30-48(4,25(26)10-13-51(50,53)7)12-11-31(49(30,5)21-55)72-45-40(65)37(62)35(60)29(71-45)20-68-46-41(33(58)27(56)19-67-46)74-47-42(38(63)34(59)28(18-54)70-47)73-44-39(64)36(61)32(57)24(3)69-44/h22-24,27-42,44-47,54-65H,8-21H2,1-7H3 |
| InChI Key | LTNQRRYGKICWLT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H84O23 |
| Molecular Weight | 1089.20 g/mol |
| Exact Mass | 1088.54033892 g/mol |
| Topological Polar Surface Area (TPSA) | 352.00 Ų |
| XlogP | -1.60 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.21% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.46% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.44% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.07% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.04% | 97.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.98% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.89% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.33% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.78% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.64% | 96.43% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.47% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.59% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.67% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.63% | 94.75% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.22% | 91.24% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.97% | 91.49% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.04% | 91.07% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.03% | 95.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.80% | 95.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.72% | 92.88% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.26% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.04% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.21% | 92.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.07% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.73% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.03% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Bellevalia paradoxa |
| Scilla luciliae |
| PubChem | 85150664 |
| LOTUS | LTS0017855 |
| wikiData | Q105157047 |